REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kan_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH AAVRKIHVTV KFPSKQFTVE VDRTETVSSL KDKIHIVENT DATA SEQUENCE PIKRMQLYYS GIELADDYRN LNEYGITEFS EIVVFLKSIN RAKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 G N 4.270 113.101 108.800 0.050 0.000 2.681 2 G HA2 -0.349 3.644 3.960 0.054 0.000 0.220 2 G HA3 -0.349 3.656 3.960 0.074 0.000 0.220 2 G C -0.233 174.775 174.900 0.181 0.000 1.353 2 G CA -0.307 44.841 45.100 0.081 0.000 0.872 2 G HN 0.071 8.376 8.290 0.024 0.000 0.557 3 H N -1.431 117.664 119.070 0.042 0.000 3.641 3 H HA -0.234 4.393 4.556 0.118 0.000 0.193 3 H C -1.072 174.333 175.328 0.128 0.000 1.013 3 H CA 1.095 57.198 56.048 0.091 0.000 1.212 3 H CB -0.704 29.107 29.762 0.082 0.000 1.089 3 H HN 0.123 8.474 8.280 0.118 0.000 0.339 4 H N 0.893 119.903 119.070 -0.100 0.000 3.092 4 H HA 0.039 4.506 4.556 -0.148 0.000 0.263 4 H C -0.739 174.506 175.328 -0.139 0.000 1.611 4 H CA -0.284 55.697 56.048 -0.112 0.000 1.457 4 H CB -0.932 28.815 29.762 -0.025 0.000 1.731 4 H HN -0.079 8.180 8.280 0.143 0.107 0.532 5 H N 3.899 122.823 119.070 -0.243 0.000 2.505 5 H HA 0.064 4.596 4.556 -0.040 0.000 0.355 5 H C -0.241 174.988 175.328 -0.165 0.000 1.179 5 H CA -0.467 55.479 56.048 -0.170 0.000 1.343 5 H CB 1.208 30.837 29.762 -0.222 0.000 1.501 5 H HN -0.413 7.706 8.280 -0.208 0.036 0.569 6 H N 0.172 119.290 119.070 0.080 0.000 2.652 6 H HA 0.098 4.696 4.556 0.071 0.000 0.349 6 H C -1.197 174.255 175.328 0.207 0.000 1.099 6 H CA 0.039 56.144 56.048 0.095 0.000 1.417 6 H CB 0.437 30.233 29.762 0.057 0.000 1.457 6 H HN 0.300 8.778 8.280 0.331 0.000 0.568 7 H N 0.861 119.938 119.070 0.013 0.000 3.026 7 H HA 0.161 4.722 4.556 0.008 0.000 0.352 7 H C -1.543 173.874 175.328 0.149 0.000 1.090 7 H CA -1.100 54.959 56.048 0.019 0.000 1.268 7 H CB 1.097 30.823 29.762 -0.061 0.000 1.816 7 H HN 0.143 8.615 8.280 0.320 0.000 0.518 8 H N 2.840 121.880 119.070 -0.049 0.000 2.632 8 H HA 0.391 4.842 4.556 -0.175 0.000 0.258 8 H C -0.558 174.743 175.328 -0.046 0.000 1.278 8 H CA -0.960 55.039 56.048 -0.081 0.000 1.352 8 H CB -0.095 29.664 29.762 -0.004 0.000 1.418 8 H HN 0.211 8.711 8.280 0.366 0.000 0.513 9 S N 2.201 117.823 115.700 -0.130 0.000 2.406 9 S HA -0.223 4.165 4.470 -0.138 0.000 0.228 9 S C -0.282 174.302 174.600 -0.027 0.000 1.020 9 S CA 1.452 59.593 58.200 -0.098 0.000 0.965 9 S CB 0.632 63.805 63.200 -0.046 0.000 0.798 9 S HN 0.463 8.653 8.310 -0.200 0.000 0.488 10 H N -0.817 118.195 119.070 -0.096 0.000 3.240 10 H HA 0.124 4.644 4.556 -0.061 0.000 0.329 10 H C -1.826 173.489 175.328 -0.022 0.000 1.024 10 H CA -0.650 55.364 56.048 -0.057 0.000 1.487 10 H CB 1.840 31.573 29.762 -0.049 0.000 1.909 10 H HN -0.397 7.890 8.280 0.050 0.023 0.465 11 A N 6.136 129.014 122.820 0.097 0.000 1.997 11 A HA 0.003 4.328 4.320 0.009 0.000 0.212 11 A C 0.036 177.552 177.584 -0.113 0.000 1.178 11 A CA 0.626 52.672 52.037 0.015 0.000 0.698 11 A CB 0.358 19.412 19.000 0.091 0.000 0.842 11 A HN 0.450 8.716 8.150 0.193 0.000 0.458 12 A N -0.640 122.064 122.820 -0.193 0.000 3.056 12 A HA 0.110 4.336 4.320 -0.157 0.000 0.274 12 A C -1.354 175.883 177.584 -0.578 0.000 1.661 12 A CA -0.040 51.839 52.037 -0.265 0.000 1.363 12 A CB -1.234 17.710 19.000 -0.094 0.000 1.139 12 A HN 0.132 8.244 8.150 -0.063 0.000 0.598 13 V N 1.077 120.740 119.914 -0.418 0.000 3.147 13 V HA 0.130 4.066 4.120 -0.308 0.000 0.299 13 V C -1.805 174.183 176.094 -0.176 0.000 1.302 13 V CA -1.329 60.758 62.300 -0.355 0.000 1.015 13 V CB 4.122 35.685 31.823 -0.432 0.000 1.086 13 V HN -0.542 7.436 8.190 -0.272 0.048 0.437 14 R N 4.718 125.146 120.500 -0.120 0.000 2.265 14 R HA 0.243 4.531 4.340 -0.087 0.000 0.319 14 R C -0.351 175.887 176.300 -0.103 0.000 1.006 14 R CA -1.228 54.818 56.100 -0.089 0.000 0.880 14 R CB 0.616 30.883 30.300 -0.054 0.000 1.077 14 R HN 0.355 8.559 8.270 -0.111 0.000 0.454 15 K N 3.649 123.971 120.400 -0.129 0.000 2.298 15 K HA -0.076 4.162 4.320 -0.136 0.000 0.280 15 K C -0.103 176.335 176.600 -0.270 0.000 1.032 15 K CA -0.048 56.135 56.287 -0.174 0.000 0.958 15 K CB 0.275 32.668 32.500 -0.179 0.000 0.978 15 K HN 0.252 8.431 8.250 -0.118 0.000 0.472 16 I N -2.251 118.170 120.570 -0.249 0.000 2.677 16 I HA 0.287 4.436 4.170 -0.245 -0.125 0.305 16 I C -0.959 174.918 176.117 -0.401 0.000 0.988 16 I CA -1.764 59.377 61.300 -0.266 0.000 1.260 16 I CB 2.377 40.293 38.000 -0.140 0.000 1.410 16 I HN 0.598 8.696 8.210 -0.187 0.000 0.523 17 H N 3.099 122.037 119.070 -0.219 0.000 2.597 17 H HA 0.513 5.161 4.556 -0.125 -0.166 0.303 17 H C 0.397 175.618 175.328 -0.178 0.000 1.057 17 H CA -0.727 55.192 56.048 -0.214 0.000 1.261 17 H CB -0.114 29.449 29.762 -0.332 0.000 1.397 17 H HN -0.196 8.114 8.280 -0.188 -0.142 0.461 18 V N 1.420 121.327 119.914 -0.011 0.000 2.532 18 V HA 0.609 4.730 4.120 0.002 0.000 0.295 18 V C -0.835 175.270 176.094 0.018 0.000 1.041 18 V CA -2.276 60.021 62.300 -0.005 0.000 0.926 18 V CB 1.043 32.844 31.823 -0.036 0.000 0.992 18 V HN 0.593 8.773 8.190 -0.016 0.000 0.457 19 T N 7.864 122.435 114.554 0.028 0.000 2.727 19 T HA 0.102 4.453 4.350 0.001 0.000 0.298 19 T C -1.028 173.617 174.700 -0.093 0.000 0.942 19 T CA 0.287 62.387 62.100 0.000 0.000 0.997 19 T CB -0.328 68.573 68.868 0.054 0.000 0.917 19 T HN 0.752 9.024 8.240 0.054 0.000 0.487 20 V N 8.682 128.449 119.914 -0.244 0.000 2.368 20 V HA 0.130 4.225 4.120 -0.259 -0.131 0.266 20 V C -1.351 174.508 176.094 -0.392 0.000 1.045 20 V CA -0.763 61.297 62.300 -0.399 0.000 0.899 20 V CB -0.699 30.704 31.823 -0.701 0.000 1.006 20 V HN 1.064 9.096 8.190 -0.263 0.000 0.470 21 K N 7.766 128.016 120.400 -0.250 0.000 2.316 21 K HA 0.413 4.678 4.320 -0.092 0.000 0.267 21 K C -1.140 175.335 176.600 -0.207 0.000 1.025 21 K CA -1.034 55.157 56.287 -0.159 0.000 0.896 21 K CB 1.457 33.877 32.500 -0.134 0.000 1.124 21 K HN 0.861 8.966 8.250 -0.242 0.000 0.451 22 F N 5.227 125.082 119.950 -0.159 0.000 2.411 22 F HA 0.420 5.011 4.527 -0.136 -0.146 0.324 22 F C -0.661 175.059 175.800 -0.133 0.000 1.086 22 F CA -2.417 55.516 58.000 -0.112 0.000 1.028 22 F CB 0.596 39.594 39.000 -0.004 0.000 1.284 22 F HN 0.620 9.076 8.300 0.261 0.000 0.501 23 P HA 0.111 4.472 4.420 -0.098 0.000 0.258 23 P C -1.637 175.693 177.300 0.049 0.000 1.319 23 P CA 0.552 63.640 63.100 -0.019 0.000 0.785 23 P CB 0.103 31.788 31.700 -0.023 0.000 1.252 24 S N -5.438 110.322 115.700 0.101 0.000 4.074 24 S HA 0.008 4.507 4.470 0.048 0.000 0.220 24 S C -0.834 173.812 174.600 0.077 0.000 1.164 24 S CA -0.209 58.035 58.200 0.074 0.000 1.020 24 S CB 0.901 64.141 63.200 0.067 0.000 1.299 24 S HN -0.347 7.900 8.310 0.161 0.160 0.509 25 K N 1.105 121.579 120.400 0.122 0.000 2.306 25 K HA 0.322 4.698 4.320 0.093 0.000 0.236 25 K C -2.402 174.306 176.600 0.180 0.000 1.013 25 K CA -1.110 55.254 56.287 0.129 0.000 0.857 25 K CB 3.196 35.759 32.500 0.106 0.000 1.214 25 K HN -0.382 7.978 8.250 0.183 0.000 0.449 26 Q N 1.992 121.894 119.800 0.170 0.000 2.271 26 Q HA 0.861 5.390 4.340 0.006 -0.185 0.268 26 Q C -1.685 174.426 176.000 0.184 0.000 1.021 26 Q CA -0.940 54.919 55.803 0.093 0.000 0.802 26 Q CB 2.873 31.638 28.738 0.046 0.000 1.282 26 Q HN 0.152 8.523 8.270 0.169 0.000 0.431 27 F N 2.737 122.744 119.950 0.096 0.000 2.662 27 F HA 0.563 5.124 4.527 0.058 0.000 0.312 27 F C -2.295 173.558 175.800 0.088 0.000 1.113 27 F CA -1.792 56.252 58.000 0.073 0.000 0.951 27 F CB 2.689 41.718 39.000 0.049 0.000 1.344 27 F HN 0.611 8.632 8.300 -0.464 0.000 0.462 28 T N 2.126 116.852 114.554 0.287 0.000 2.855 28 T HA 0.791 5.383 4.350 0.093 -0.187 0.281 28 T C -0.548 174.314 174.700 0.269 0.000 1.007 28 T CA -0.679 61.535 62.100 0.191 0.000 1.009 28 T CB 1.614 70.573 68.868 0.151 0.000 0.983 28 T HN 0.014 8.453 8.240 0.333 0.000 0.455 29 V N 4.902 124.934 119.914 0.197 0.000 2.656 29 V HA 0.259 4.494 4.120 0.192 0.000 0.307 29 V C -1.518 174.612 176.094 0.061 0.000 1.051 29 V CA -1.607 60.798 62.300 0.174 0.000 0.893 29 V CB 3.498 35.446 31.823 0.207 0.000 0.999 29 V HN 0.612 8.878 8.190 0.127 0.000 0.426 30 E N 6.284 126.491 120.200 0.011 0.000 2.105 30 E HA 0.497 4.850 4.350 -0.304 -0.185 0.285 30 E C -0.847 175.691 176.600 -0.103 0.000 1.055 30 E CA -0.168 56.141 56.400 -0.152 0.000 0.843 30 E CB 0.263 29.862 29.700 -0.169 0.000 1.067 30 E HN 0.322 8.715 8.360 0.054 0.000 0.398 31 V N 0.155 119.993 119.914 -0.128 0.000 2.962 31 V HA 0.367 4.459 4.120 -0.045 0.000 0.313 31 V C -2.040 173.998 176.094 -0.094 0.000 1.099 31 V CA -2.834 59.423 62.300 -0.072 0.000 0.971 31 V CB 3.952 35.756 31.823 -0.033 0.000 1.028 31 V HN 0.695 8.772 8.190 -0.188 0.000 0.430 32 D N 1.377 121.741 120.400 -0.060 0.000 2.357 32 D HA 0.093 4.685 4.640 -0.079 0.000 0.242 32 D C 1.385 177.659 176.300 -0.044 0.000 1.153 32 D CA 0.311 54.276 54.000 -0.058 0.000 0.918 32 D CB 2.062 42.836 40.800 -0.042 0.000 1.181 32 D HN -0.237 8.277 8.370 -0.037 -0.166 0.435 33 R N 1.641 122.118 120.500 -0.039 0.000 2.236 33 R HA -0.156 4.158 4.340 -0.043 0.000 0.208 33 R C 0.661 176.958 176.300 -0.005 0.000 1.036 33 R CA 2.133 58.217 56.100 -0.028 0.000 1.001 33 R CB 0.080 30.368 30.300 -0.019 0.000 0.896 33 R HN 0.564 8.810 8.270 -0.040 0.000 0.464 34 T N -6.631 107.928 114.554 0.008 0.000 3.145 34 T HA 0.182 4.727 4.350 0.020 -0.182 0.255 34 T C -0.284 174.440 174.700 0.040 0.000 1.039 34 T CA -1.227 60.888 62.100 0.024 0.000 0.928 34 T CB 0.342 69.229 68.868 0.033 0.000 1.029 34 T HN 0.007 8.678 8.240 0.003 -0.429 0.554 35 E N 2.798 123.016 120.200 0.030 0.000 2.413 35 E HA -0.132 4.265 4.350 0.080 0.000 0.263 35 E C -0.153 176.492 176.600 0.074 0.000 1.015 35 E CA 0.490 56.924 56.400 0.056 0.000 0.916 35 E CB 0.984 30.705 29.700 0.034 0.000 0.947 35 E HN -0.738 7.429 8.360 0.009 0.198 0.440 36 T N 3.962 118.582 114.554 0.110 0.000 2.898 36 T HA -0.010 4.662 4.350 0.085 -0.271 0.301 36 T C 1.363 176.111 174.700 0.080 0.000 1.049 36 T CA 0.440 62.600 62.100 0.101 0.000 1.095 36 T CB 1.205 70.150 68.868 0.128 0.000 0.976 36 T HN -0.120 8.207 8.240 0.145 0.000 0.539 37 V N 3.432 123.384 119.914 0.062 0.000 2.407 37 V HA -0.495 3.636 4.120 0.019 0.000 0.248 37 V C 1.655 177.766 176.094 0.029 0.000 1.055 37 V CA 4.710 67.028 62.300 0.030 0.000 1.049 37 V CB -0.666 31.163 31.823 0.009 0.000 0.662 37 V HN 0.901 9.027 8.190 0.060 0.100 0.455 38 S N 0.300 116.031 115.700 0.052 0.000 2.382 38 S HA -0.290 4.285 4.470 0.029 -0.087 0.228 38 S C 2.128 176.776 174.600 0.080 0.000 1.027 38 S CA 3.917 62.153 58.200 0.059 0.000 0.991 38 S CB -0.276 62.979 63.200 0.091 0.000 0.823 38 S HN -0.478 7.864 8.310 0.060 0.004 0.469 39 S N 3.338 119.117 115.700 0.132 0.000 2.461 39 S HA -0.045 4.726 4.470 0.221 -0.168 0.228 39 S C 1.933 176.607 174.600 0.124 0.000 1.005 39 S CA 2.673 60.983 58.200 0.184 0.000 0.942 39 S CB -0.636 62.705 63.200 0.235 0.000 0.776 39 S HN -0.043 8.199 8.310 0.126 0.144 0.514 40 L N 3.090 124.362 121.223 0.083 0.000 2.023 40 L HA -0.259 4.122 4.340 0.068 0.000 0.205 40 L C 0.848 177.765 176.870 0.078 0.000 1.073 40 L CA 3.175 58.052 54.840 0.062 0.000 0.745 40 L CB -0.118 41.952 42.059 0.019 0.000 0.900 40 L HN 0.179 8.328 8.230 0.075 0.126 0.435 41 K N -1.023 119.413 120.400 0.061 0.000 2.147 41 K HA -0.368 4.011 4.320 0.099 0.000 0.205 41 K C 2.328 178.995 176.600 0.110 0.000 1.049 41 K CA 3.767 60.100 56.287 0.077 0.000 0.936 41 K CB -0.610 31.909 32.500 0.032 0.000 0.722 41 K HN -0.221 8.054 8.250 0.042 0.000 0.446 42 D N 0.019 120.464 120.400 0.075 0.000 2.106 42 D HA -0.268 4.403 4.640 0.051 0.000 0.191 42 D C 2.186 178.568 176.300 0.136 0.000 0.997 42 D CA 3.678 57.720 54.000 0.069 0.000 0.834 42 D CB -0.188 40.612 40.800 0.002 0.000 0.956 42 D HN 0.132 8.352 8.370 0.060 0.186 0.448 43 K N -1.072 119.408 120.400 0.133 0.000 2.057 43 K HA -0.266 4.122 4.320 0.113 0.000 0.207 43 K C 2.799 179.499 176.600 0.167 0.000 1.049 43 K CA 2.964 59.331 56.287 0.133 0.000 0.931 43 K CB 0.103 32.676 32.500 0.123 0.000 0.714 43 K HN -0.711 7.614 8.250 0.124 0.000 0.440 44 I N -1.127 119.578 120.570 0.224 0.000 2.315 44 I HA -0.519 3.902 4.170 0.418 0.000 0.248 44 I C 1.554 177.837 176.117 0.277 0.000 1.117 44 I CA 3.813 65.314 61.300 0.335 0.000 1.404 44 I CB -0.297 37.926 38.000 0.373 0.000 1.071 44 I HN -0.193 8.134 8.210 0.195 0.000 0.419 45 H N 0.990 120.140 119.070 0.133 0.000 2.421 45 H HA -0.185 4.436 4.556 0.107 0.000 0.298 45 H C 1.363 176.710 175.328 0.031 0.000 1.087 45 H CA 3.330 59.427 56.048 0.083 0.000 1.330 45 H CB 0.267 30.059 29.762 0.051 0.000 1.388 45 H HN 0.103 8.375 8.280 0.301 0.188 0.526 46 I N -2.347 118.218 120.570 -0.007 0.000 2.439 46 I HA -0.331 3.748 4.170 -0.152 0.000 0.251 46 I C 1.211 177.243 176.117 -0.141 0.000 1.139 46 I CA 2.581 63.828 61.300 -0.087 0.000 1.438 46 I CB 0.125 38.122 38.000 -0.005 0.000 1.085 46 I HN -0.449 7.705 8.210 0.110 0.122 0.427 47 V N -1.696 118.139 119.914 -0.131 0.000 2.331 47 V HA -0.148 3.810 4.120 -0.270 0.000 0.242 47 V C 0.736 176.640 176.094 -0.317 0.000 1.034 47 V CA 1.698 63.832 62.300 -0.277 0.000 1.027 47 V CB 0.610 32.153 31.823 -0.467 0.000 0.667 47 V HN -0.920 7.118 8.190 -0.038 0.129 0.457 48 E N -1.497 118.566 120.200 -0.228 0.000 2.254 48 E HA 0.096 4.250 4.350 -0.328 0.000 0.261 48 E C -0.145 176.348 176.600 -0.177 0.000 1.051 48 E CA -1.319 54.928 56.400 -0.254 0.000 0.902 48 E CB 2.023 31.522 29.700 -0.335 0.000 1.168 48 E HN -0.155 8.043 8.360 -0.086 0.110 0.423 49 N N -0.340 118.272 118.700 -0.147 0.000 2.354 49 N HA -0.103 4.551 4.740 -0.144 0.000 0.179 49 N C 0.233 175.761 175.510 0.031 0.000 1.021 49 N CA 1.825 54.822 53.050 -0.088 0.000 0.887 49 N CB 0.601 39.050 38.487 -0.062 0.000 0.974 49 N HN 0.260 8.531 8.380 -0.182 0.000 0.437 50 T N 5.122 119.744 114.554 0.113 0.000 2.871 50 T HA 0.072 4.531 4.350 0.181 0.000 0.296 50 T C -1.525 173.383 174.700 0.346 0.000 0.998 50 T CA 0.602 62.841 62.100 0.232 0.000 1.162 50 T CB -0.172 68.909 68.868 0.356 0.000 0.947 50 T HN -0.496 8.055 8.240 0.058 -0.276 0.536 51 P HA 0.126 4.622 4.420 0.126 0.000 0.269 51 P C 0.320 177.659 177.300 0.065 0.000 1.215 51 P CA 0.043 63.236 63.100 0.154 0.000 0.780 51 P CB 0.637 32.382 31.700 0.074 0.000 0.898 52 I N 2.510 123.008 120.570 -0.121 0.000 2.179 52 I HA -0.523 3.658 4.170 0.018 0.000 0.242 52 I C 1.496 177.602 176.117 -0.018 0.000 1.088 52 I CA 4.482 65.744 61.300 -0.064 0.000 1.357 52 I CB 0.017 37.929 38.000 -0.148 0.000 1.051 52 I HN 0.164 8.159 8.210 -0.357 0.000 0.409 53 K N -2.766 117.618 120.400 -0.028 0.000 2.283 53 K HA -0.229 4.085 4.320 -0.010 0.000 0.202 53 K C 1.447 178.058 176.600 0.017 0.000 1.048 53 K CA 2.178 58.461 56.287 -0.007 0.000 0.948 53 K CB -0.497 31.997 32.500 -0.009 0.000 0.742 53 K HN 0.145 8.362 8.250 -0.055 0.000 0.458 54 R N -3.136 117.387 120.500 0.039 0.000 2.173 54 R HA -0.005 4.367 4.340 0.052 0.000 0.208 54 R C -0.289 176.056 176.300 0.077 0.000 1.035 54 R CA 0.509 56.646 56.100 0.062 0.000 1.004 54 R CB 0.956 31.302 30.300 0.078 0.000 0.917 54 R HN -0.630 7.616 8.270 0.039 0.048 0.462 55 M N -2.288 117.358 119.600 0.077 0.000 2.144 55 M HA 0.385 4.909 4.480 0.074 0.000 0.356 55 M C -1.746 174.560 176.300 0.010 0.000 1.217 55 M CA 0.245 55.580 55.300 0.059 0.000 1.087 55 M CB 0.891 33.537 32.600 0.077 0.000 1.609 55 M HN -0.750 7.587 8.290 0.078 0.000 0.467 56 Q N 2.079 121.892 119.800 0.022 0.000 2.312 56 Q HA 0.440 4.719 4.340 -0.103 0.000 0.263 56 Q C -1.619 174.328 176.000 -0.087 0.000 0.995 56 Q CA -1.782 53.989 55.803 -0.053 0.000 0.853 56 Q CB 3.553 32.275 28.738 -0.027 0.000 1.300 56 Q HN 0.576 8.787 8.270 0.081 0.108 0.448 57 L N 2.361 123.447 121.223 -0.229 0.000 2.275 57 L HA 0.141 4.430 4.340 -0.085 0.000 0.288 57 L C -1.267 175.417 176.870 -0.309 0.000 1.046 57 L CA -0.496 54.232 54.840 -0.187 0.000 0.805 57 L CB 0.721 42.670 42.059 -0.182 0.000 1.193 57 L HN 0.505 8.573 8.230 -0.269 0.000 0.426 58 Y N 2.165 122.468 120.300 0.005 0.000 2.328 58 Y HA 0.423 5.144 4.550 -0.010 -0.177 0.336 58 Y C -1.377 174.564 175.900 0.069 0.000 0.960 58 Y CA -1.772 56.349 58.100 0.036 0.000 1.134 58 Y CB 2.441 40.974 38.460 0.123 0.000 1.166 58 Y HN 0.790 9.091 8.280 0.213 0.108 0.464 59 Y N 6.593 126.901 120.300 0.013 0.000 2.478 59 Y HA 0.453 5.012 4.550 0.015 0.000 0.329 59 Y C -0.322 175.598 175.900 0.034 0.000 0.967 59 Y CA -2.482 55.615 58.100 -0.005 0.000 1.255 59 Y CB 1.440 39.852 38.460 -0.081 0.000 1.103 59 Y HN 1.039 9.294 8.280 0.131 0.104 0.497 60 S N 8.940 124.462 115.700 -0.297 0.000 3.533 60 S HA -0.462 3.887 4.470 -0.201 0.000 0.347 60 S C 0.072 174.578 174.600 -0.157 0.000 1.101 60 S CA 1.081 59.084 58.200 -0.329 0.000 1.009 60 S CB -1.748 61.060 63.200 -0.655 0.000 0.916 60 S HN 1.222 9.458 8.310 -0.123 0.000 0.496 61 G N -3.892 104.891 108.800 -0.029 0.000 2.253 61 G HA2 -0.368 3.612 3.960 0.033 0.000 0.209 61 G HA3 -0.368 3.585 3.960 -0.012 0.000 0.209 61 G C -0.802 174.146 174.900 0.080 0.000 0.997 61 G CA -0.371 44.742 45.100 0.022 0.000 0.640 61 G HN 0.172 8.449 8.290 0.028 0.030 0.496 62 I N 3.506 124.118 120.570 0.070 0.000 2.331 62 I HA 0.031 4.245 4.170 0.072 0.000 0.292 62 I C -1.427 174.674 176.117 -0.027 0.000 0.998 62 I CA -0.962 60.374 61.300 0.060 0.000 1.267 62 I CB 1.221 39.279 38.000 0.096 0.000 1.386 62 I HN -0.079 7.966 8.210 0.029 0.182 0.476 63 E N 8.008 128.151 120.200 -0.094 0.000 2.217 63 E HA 0.116 4.139 4.350 -0.765 -0.131 0.279 63 E C -0.119 176.238 176.600 -0.406 0.000 1.068 63 E CA -0.527 55.619 56.400 -0.423 0.000 0.882 63 E CB 0.647 30.132 29.700 -0.359 0.000 1.039 63 E HN 0.486 8.844 8.360 -0.003 0.000 0.418 64 L N 7.492 128.399 121.223 -0.527 0.000 2.399 64 L HA 0.132 4.034 4.340 -0.730 0.000 0.257 64 L C -1.294 175.389 176.870 -0.311 0.000 1.236 64 L CA -0.612 53.900 54.840 -0.547 0.000 1.144 64 L CB -1.916 39.806 42.059 -0.562 0.000 1.379 64 L HN 1.042 8.817 8.230 -0.573 0.112 0.414 65 A N 1.592 124.291 122.820 -0.202 0.000 2.303 65 A HA 0.215 4.448 4.320 -0.144 0.000 0.217 65 A C -0.386 177.140 177.584 -0.096 0.000 1.205 65 A CA -0.498 51.461 52.037 -0.131 0.000 0.875 65 A CB 1.484 20.426 19.000 -0.098 0.000 0.910 65 A HN -0.162 7.861 8.150 -0.163 0.029 0.501 66 D N 0.484 120.808 120.400 -0.126 0.000 2.422 66 D HA 0.102 4.536 4.640 -0.344 0.000 0.227 66 D C -0.334 175.729 176.300 -0.395 0.000 1.190 66 D CA 0.238 53.999 54.000 -0.399 0.000 0.905 66 D CB -0.069 40.357 40.800 -0.623 0.000 1.034 66 D HN -0.700 7.595 8.370 -0.048 0.047 0.507 67 D N 3.291 123.571 120.400 -0.201 0.000 2.221 67 D HA -0.352 4.267 4.640 -0.036 0.000 0.204 67 D C 0.158 176.457 176.300 -0.002 0.000 0.982 67 D CA 2.767 56.743 54.000 -0.040 0.000 0.857 67 D CB 0.499 41.337 40.800 0.064 0.000 0.934 67 D HN -0.154 8.155 8.370 -0.101 0.000 0.475 68 Y N -6.634 113.699 120.300 0.055 0.000 2.523 68 Y HA 0.085 4.668 4.550 0.056 0.000 0.279 68 Y C -0.110 175.816 175.900 0.043 0.000 1.139 68 Y CA -0.609 57.519 58.100 0.046 0.000 1.296 68 Y CB -0.876 37.599 38.460 0.026 0.000 1.045 68 Y HN -0.198 7.716 8.280 -0.526 0.051 0.538 69 R N 0.333 120.691 120.500 -0.237 0.000 2.546 69 R HA 0.145 4.467 4.340 -0.030 0.000 0.266 69 R C -1.072 175.219 176.300 -0.016 0.000 1.086 69 R CA -1.160 54.863 56.100 -0.129 0.000 1.160 69 R CB 1.431 31.553 30.300 -0.295 0.000 1.138 69 R HN -0.390 7.427 8.270 -0.485 0.162 0.567 70 N N -1.915 116.772 118.700 -0.021 0.000 2.502 70 N HA 0.382 5.269 4.740 0.059 -0.112 0.280 70 N C 1.523 177.071 175.510 0.063 0.000 1.223 70 N CA -0.806 52.262 53.050 0.030 0.000 0.966 70 N CB 1.469 39.969 38.487 0.022 0.000 1.203 70 N HN -0.063 8.273 8.380 -0.073 0.000 0.565 71 L N -0.455 120.811 121.223 0.073 0.000 2.141 71 L HA -0.323 4.143 4.340 0.211 0.000 0.209 71 L C 1.621 178.519 176.870 0.047 0.000 1.094 71 L CA 3.147 58.037 54.840 0.083 0.000 0.763 71 L CB -0.564 41.485 42.059 -0.017 0.000 0.908 71 L HN 0.816 9.076 8.230 0.049 0.000 0.437 72 N N -2.333 116.370 118.700 0.006 0.000 2.289 72 N HA -0.333 4.407 4.740 0.001 0.000 0.184 72 N C 1.418 176.908 175.510 -0.033 0.000 1.016 72 N CA 2.687 55.733 53.050 -0.007 0.000 0.872 72 N CB -0.759 37.725 38.487 -0.005 0.000 0.973 72 N HN -0.267 8.101 8.380 0.007 0.017 0.433 73 E N -0.488 119.648 120.200 -0.107 0.000 2.153 73 E HA -0.295 3.958 4.350 -0.161 0.000 0.194 73 E C 1.402 177.837 176.600 -0.276 0.000 0.988 73 E CA 2.229 58.481 56.400 -0.246 0.000 0.811 73 E CB -0.501 28.937 29.700 -0.437 0.000 0.746 73 E HN -0.500 7.675 8.360 -0.091 0.130 0.466 74 Y N -3.535 116.759 120.300 -0.010 0.000 2.500 74 Y HA -0.112 4.470 4.550 0.054 0.000 0.270 74 Y C -0.262 175.688 175.900 0.083 0.000 1.134 74 Y CA 0.160 58.281 58.100 0.036 0.000 1.293 74 Y CB 0.690 39.162 38.460 0.021 0.000 1.063 74 Y HN -0.797 7.352 8.280 -0.001 0.131 0.534 75 G N -0.044 108.842 108.800 0.143 0.000 2.401 75 G HA2 -0.364 3.642 3.960 0.076 0.000 0.283 75 G HA3 -0.364 3.698 3.960 0.169 0.000 0.283 75 G C -1.241 173.727 174.900 0.113 0.000 1.117 75 G CA 0.100 45.278 45.100 0.130 0.000 1.051 75 G HN -0.805 7.349 8.290 0.080 0.184 0.510 76 I N 0.299 120.824 120.570 -0.075 0.000 2.321 76 I HA 0.009 3.928 4.170 -0.419 0.000 0.291 76 I C -0.630 175.428 176.117 -0.098 0.000 0.998 76 I CA -0.353 60.764 61.300 -0.306 0.000 1.227 76 I CB 0.474 38.150 38.000 -0.540 0.000 1.368 76 I HN -0.561 7.621 8.210 -0.047 0.000 0.466 77 T N 7.847 122.401 114.554 -0.000 0.000 2.844 77 T HA 0.247 4.601 4.350 0.006 0.000 0.274 77 T C -1.541 173.176 174.700 0.029 0.000 0.991 77 T CA -2.533 59.589 62.100 0.036 0.000 0.983 77 T CB 2.289 71.215 68.868 0.096 0.000 1.310 77 T HN -0.025 8.259 8.240 0.074 0.000 0.596 78 E N -0.372 119.847 120.200 0.032 0.000 2.390 78 E HA -0.327 3.967 4.350 -0.094 0.000 0.261 78 E C -0.324 176.334 176.600 0.096 0.000 1.076 78 E CA 1.905 58.276 56.400 -0.047 0.000 0.905 78 E CB 0.329 29.945 29.700 -0.140 0.000 0.984 78 E HN 0.126 8.517 8.360 0.051 0.000 0.427 79 F N -1.455 118.555 119.950 0.099 0.000 2.988 79 F HA -0.354 4.221 4.527 0.080 0.000 0.287 79 F C -0.620 175.237 175.800 0.095 0.000 0.781 79 F CA 1.565 59.615 58.000 0.084 0.000 1.221 79 F CB -2.153 36.885 39.000 0.064 0.000 1.392 79 F HN 0.675 8.821 8.300 -0.256 0.000 0.425 80 S N -1.605 114.230 115.700 0.225 0.000 2.576 80 S HA -0.059 4.610 4.470 0.331 0.000 0.276 80 S C -0.619 174.112 174.600 0.218 0.000 1.339 80 S CA 0.378 58.743 58.200 0.275 0.000 1.039 80 S CB 1.078 64.418 63.200 0.233 0.000 0.902 80 S HN -0.814 7.530 8.310 0.137 0.048 0.516 81 E N 4.642 124.981 120.200 0.232 0.000 2.035 81 E HA 0.143 4.552 4.350 0.097 0.000 0.271 81 E C -1.049 175.643 176.600 0.153 0.000 0.953 81 E CA -1.139 55.342 56.400 0.135 0.000 0.777 81 E CB 0.595 30.342 29.700 0.078 0.000 1.104 81 E HN 0.325 8.852 8.360 0.278 0.000 0.408 82 I N 7.466 128.087 120.570 0.084 0.000 2.291 82 I HA 0.075 4.484 4.170 0.144 -0.152 0.292 82 I C -0.944 175.155 176.117 -0.031 0.000 1.064 82 I CA -2.682 58.650 61.300 0.052 0.000 1.269 82 I CB -0.711 37.275 38.000 -0.023 0.000 1.418 82 I HN 0.962 9.095 8.210 0.041 0.101 0.485 83 V N 9.211 129.140 119.914 0.026 0.000 2.408 83 V HA -0.020 4.106 4.120 -0.164 -0.104 0.267 83 V C -0.798 175.262 176.094 -0.057 0.000 1.047 83 V CA -0.118 62.147 62.300 -0.059 0.000 0.937 83 V CB 0.215 32.044 31.823 0.009 0.000 0.999 83 V HN 0.865 9.125 8.190 0.116 0.000 0.472 84 V N 8.795 128.516 119.914 -0.320 0.000 2.334 84 V HA 0.308 4.555 4.120 -0.146 -0.214 0.267 84 V C -0.817 175.056 176.094 -0.369 0.000 1.040 84 V CA -0.528 61.542 62.300 -0.383 0.000 0.866 84 V CB 0.136 31.402 31.823 -0.929 0.000 1.019 84 V HN 1.012 8.844 8.190 -0.411 0.111 0.468 85 F N 8.325 128.281 119.950 0.009 0.000 2.391 85 F HA 0.239 4.756 4.527 -0.016 0.000 0.359 85 F C -0.982 174.841 175.800 0.039 0.000 1.122 85 F CA -1.061 56.962 58.000 0.038 0.000 1.120 85 F CB 1.627 40.691 39.000 0.107 0.000 1.142 85 F HN 0.520 9.071 8.300 0.419 0.000 0.483 86 L N 4.671 125.995 121.223 0.168 0.000 2.278 86 L HA 0.109 4.636 4.340 0.129 -0.109 0.287 86 L C 0.494 177.459 176.870 0.158 0.000 1.072 86 L CA -0.118 54.811 54.840 0.149 0.000 0.819 86 L CB 0.000 42.153 42.059 0.156 0.000 1.176 86 L HN 0.659 8.961 8.230 0.121 0.000 0.435 87 K N 7.062 127.542 120.400 0.132 0.000 2.502 87 K HA 0.110 4.497 4.320 0.111 0.000 0.244 87 K C -1.303 175.348 176.600 0.085 0.000 1.249 87 K CA -1.656 54.694 56.287 0.105 0.000 1.193 87 K CB -2.242 30.310 32.500 0.087 0.000 1.674 87 K HN 0.725 8.942 8.250 0.122 0.107 0.302 88 S N 0.101 115.853 115.700 0.088 0.000 2.571 88 S HA 0.322 4.829 4.470 0.062 0.000 0.238 88 S C -0.784 173.856 174.600 0.067 0.000 1.153 88 S CA -0.281 57.962 58.200 0.073 0.000 1.141 88 S CB 1.152 64.399 63.200 0.078 0.000 1.133 88 S HN -0.345 7.962 8.310 0.101 0.063 0.464 89 I N -1.299 119.303 120.570 0.055 0.000 4.154 89 I HA 0.430 4.632 4.170 0.053 0.000 0.334 89 I C -0.392 175.748 176.117 0.038 0.000 1.371 89 I CA 0.071 61.400 61.300 0.048 0.000 1.110 89 I CB 0.516 38.543 38.000 0.045 0.000 1.085 89 I HN -0.067 8.173 8.210 0.050 0.000 0.398 90 N N 0.760 119.482 118.700 0.036 0.000 2.387 90 N HA -0.053 4.703 4.740 0.027 0.000 0.176 90 N C 0.099 175.627 175.510 0.029 0.000 1.022 90 N CA 0.627 53.695 53.050 0.030 0.000 0.883 90 N CB 0.461 38.965 38.487 0.027 0.000 1.019 90 N HN -0.205 8.199 8.380 0.040 0.000 0.435 91 R N 0.542 121.062 120.500 0.034 0.000 2.473 91 R HA 0.253 4.610 4.340 0.028 0.000 0.303 91 R C -1.816 174.507 176.300 0.039 0.000 1.002 91 R CA -0.688 55.432 56.100 0.033 0.000 0.884 91 R CB 0.762 31.081 30.300 0.030 0.000 1.173 91 R HN -0.517 7.776 8.270 0.038 0.000 0.464 92 A N 5.777 128.619 122.820 0.036 0.000 2.425 92 A HA -0.047 4.303 4.320 0.050 0.000 0.242 92 A C -0.835 176.773 177.584 0.041 0.000 1.077 92 A CA 0.036 52.098 52.037 0.041 0.000 0.781 92 A CB 0.828 19.849 19.000 0.036 0.000 1.020 92 A HN 0.485 8.654 8.150 0.031 0.000 0.494 93 K N 0.377 120.806 120.400 0.049 0.000 2.533 93 K HA 0.315 4.654 4.320 0.031 0.000 0.272 93 K C -2.021 174.606 176.600 0.044 0.000 0.985 93 K CA -0.958 55.355 56.287 0.043 0.000 0.876 93 K CB 2.045 34.576 32.500 0.053 0.000 1.452 93 K HN 0.115 8.399 8.250 0.057 0.000 0.439 94 D N 0.000 120.416 120.400 0.027 0.000 6.856 94 D HA 0.000 4.661 4.640 0.036 0.000 0.175 94 D CA 0.000 54.014 54.000 0.023 0.000 0.868 94 D CB 0.000 40.803 40.800 0.005 0.000 0.688 94 D HN 0.000 8.380 8.370 0.017 0.000 0.683